From 2982b557d9bfff698ac53377e6b513c135ad0dcb Mon Sep 17 00:00:00 2001 From: Gareth Aneurin Tribello Date: Thu, 4 Jul 2024 16:07:34 +0100 Subject: [PATCH] Added flag that forces PLUMED to not use chains when calculating derivatives --- regtest/adjmat/rt-basic-matrix4/Makefile | 1 + regtest/adjmat/rt-basic-matrix4/config | 12 + .../adjmat/rt-basic-matrix4/fcolvar.reference | 3 + .../adjmat/rt-basic-matrix4/forces.reference | 1028 +++++++++++++++++ regtest/adjmat/rt-basic-matrix4/gas-one.xyz | 1028 +++++++++++++++++ regtest/adjmat/rt-basic-matrix4/plumed.dat | 7 + src/core/ActionWithVector.cpp | 21 + 7 files changed, 2100 insertions(+) create mode 100644 regtest/adjmat/rt-basic-matrix4/Makefile create mode 100644 regtest/adjmat/rt-basic-matrix4/config create mode 100644 regtest/adjmat/rt-basic-matrix4/fcolvar.reference create mode 100644 regtest/adjmat/rt-basic-matrix4/forces.reference create mode 100644 regtest/adjmat/rt-basic-matrix4/gas-one.xyz create mode 100644 regtest/adjmat/rt-basic-matrix4/plumed.dat diff --git a/regtest/adjmat/rt-basic-matrix4/Makefile b/regtest/adjmat/rt-basic-matrix4/Makefile new file mode 100644 index 0000000000..3703b27cea --- /dev/null +++ b/regtest/adjmat/rt-basic-matrix4/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/adjmat/rt-basic-matrix4/config b/regtest/adjmat/rt-basic-matrix4/config new file mode 100644 index 0000000000..9022dcce2a --- /dev/null +++ b/regtest/adjmat/rt-basic-matrix4/config @@ -0,0 +1,12 @@ +type=driver +plumed_modules=adjmat +# this is to test a different name +arg="--plumed plumed.dat --ixyz gas-one.xyz --dump-forces forces --dump-forces-fmt=%8.4f" # --debug-forces forces.num" + +function plumed_regtest_before() { + export PLUMED_FORBID_CHAINS=yes +} + +function plumed_regtest_after() { + export PLUMED_FORBID_CHAINS=no +} diff --git a/regtest/adjmat/rt-basic-matrix4/fcolvar.reference b/regtest/adjmat/rt-basic-matrix4/fcolvar.reference new file mode 100644 index 0000000000..070d59d4e0 --- /dev/null +++ b/regtest/adjmat/rt-basic-matrix4/fcolvar.reference @@ -0,0 +1,3 @@ +#! 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interpretEnvString(const char* env,const char* str) { + if(!str) return Option::no; + if(!std::strcmp(str,"yes"))return Option::yes; + if(!std::strcmp(str,"no"))return Option::no; + plumed_error()<<"Cannot understand env var "<(getPntrToArgument(i)->getPntrToAction()); if( !av || getPntrToArgument(i)->getRank()>0 && getPntrToArgument(i)->hasDerivatives() ) { done_in_chain=false; break; } } + if( getenvChainForbidden()==Option::yes ) done_in_chain=false; + if( done_in_chain ) { std::vector alabels; std::vector f_actions; for(unsigned i=argstart; i